Structure of PDB 4bbo Chain B Binding Site BS01

Receptor Information
>4bbo Chain B (length=113) Species: 375 (Bradyrhizobium japonicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSVNWTWTNQYGSTLAITSFNSNTGAITGTYTNNAANSCDEGKPQGVTGW
LAYGNTGTAISFSVNFLGCGSTTVWTGQLNNATGFQGLWYLSLAEAVAWN
GISAGADTFTFSS
Ligand information
Ligand IDBTN
InChIInChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
InChIKeyYBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
CACTVS 3.385OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)O
OpenEye OEToolkits 1.7.6C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
OpenEye OEToolkits 1.7.6C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
FormulaC10 H16 N2 O3 S
NameBIOTIN
ChEMBLCHEMBL857
DrugBankDB00121
ZINCZINC000035024346
PDB chain4bbo Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4bbo Crystal Structure of Core-Bradavidin
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N9 S13 Y31 N33 S38 C39 F66 S71 T73 W75 W89 D107
Binding residue
(residue number reindexed from 1)		N9 S13 Y31 N33 S38 C39 F66 S71 T73 W75 W89 D107
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:4bbo, PDBe:4bbo, PDBj:4bbo
PDBsum4bbo
PubMed
UniProtQ89IH6

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